4-(bromomethyl)-2-methyltriazole

C4H6BrN3 — CID 68964739

IUPAC4-(bromomethyl)-2-methyltriazole
SMILESCn1ncc(CBr)n1
InChIInChI=1S/C4H6BrN3/c1-8-6-3-4(2-5)7-8/h3H,2H2,1H3
InChIKeyPJPWIBFTCALVQX-UHFFFAOYSA-N
MW176.02 g/mol
LogP0.71
Rot. Bonds1

About 4-(bromomethyl)-2-methyltriazole

4-(bromomethyl)-2-methyltriazole (PubChem CID 68964739) has the molecular formula C4H6BrN3 and a molecular weight of 176.02 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methyltriazole.

Molecular Properties

Compound Name4-(bromomethyl)-2-methyltriazole
PubChem CID68964739
Molecular FormulaC4H6BrN3
Molecular Weight176.02 g/mol
Exact Mass174.97
IUPAC Name4-(bromomethyl)-2-methyltriazole
SMILESCn1ncc(CBr)n1
InChIInChI=1S/C4H6BrN3/c1-8-6-3-4(2-5)7-8/h3H,2H2,1H3
InChIKeyPJPWIBFTCALVQX-UHFFFAOYSA-N
XLogP0.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethyl-2H-1,2,3-triazole
CID 13610389
5-(bromomethyl)-1-methyl-1H-1,2,3-triazole hydrobromide
CID 165793893
5-(Bromomethyl)-1h-1,2,3-triazole
CID 62401790
4-(Difluoromethyl)-2-methyltriazole
CID 67726154
2-(Difluoromethyl)-4-methyltriazole
CID 90707653
4-(Fluoromethyl)-2-methyltriazole
CID 90727726
4-[Bromo(difluoro)methyl]-2-methyltriazole
CID 91482100
2-(Fluoromethyl)-4-methyltriazole
CID 124189215
4-Methyl-2-(2,2,2-trifluoroethyl)triazole
CID 126561741
2-Ethyl-4-(fluoromethyl)triazole
CID 141182623
2-(3,3-Difluoropropyl)-4-methyltriazole
CID 157030484
4-Methyl-2-(3,3,3-trifluoropropyl)triazole
CID 157031212

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methyltriazole?
The IUPAC name of 4-(bromomethyl)-2-methyltriazole (CID 68964739) is 4-(bromomethyl)-2-methyltriazole.
What is the SMILES notation for 4-(bromomethyl)-2-methyltriazole?
The canonical SMILES for 4-(bromomethyl)-2-methyltriazole is Cn1ncc(CBr)n1.
What is the InChIKey of 4-(bromomethyl)-2-methyltriazole?
The InChIKey is PJPWIBFTCALVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3/c1-8-6-3-4(2-5)7-8/h3H,2H2,1H3.
What are the key properties of 4-(bromomethyl)-2-methyltriazole?
4-(bromomethyl)-2-methyltriazole has a molecular weight of 176.02 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methyltriazole is sourced from PubChem (CID 68964739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).